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All results from a given calculation for H2NCHCHNH2 (diaminoethylene)

using model chemistry: B2PLYP=FULL/STO-3G

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C2 1A
Energy calculated at B2PLYP=FULL/STO-3G
 hartrees
Energy at 0K-186.547331
Energy at 298.15K 
HF Energy-186.470101
Nuclear repulsion energy114.845540
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at B2PLYP=FULL/STO-3G
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3769 3769 0.47      
2 A 3574 3574 9.11      
3 A 3488 3488 0.03      
4 A 1898 1898 1.25      
5 A 1838 1838 13.36      
6 A 1433 1433 1.84      
7 A 1393 1393 0.37      
8 A 1119 1119 5.62      
9 A 1044 1044 38.31      
10 A 940 940 43.86      
11 A 552 552 0.05      
12 A 320 320 1.14      
13 A 272 272 7.08      
14 B 3769 3769 9.77      
15 B 3571 3571 1.22      
16 B 3479 3479 24.17      
17 B 1850 1850 7.58      
18 B 1510 1510 11.60      
19 B 1280 1280 11.41      
20 B 1215 1215 1.97      
21 B 887 887 394.14      
22 B 811 811 14.70      
23 B 358 358 62.50      
24 B 277 277 39.99      

Unscaled Zero Point Vibrational Energy (zpe) 20322.9 cm-1
Scaled (by 1) Zero Point Vibrational Energy (zpe) 20322.9 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at B2PLYP=FULL/STO-3G
ABC
1.35577 0.12727 0.11831

See section I.F.4 to change rotational constant units
Geometric Data calculated at B2PLYP=FULL/STO-3G

Point Group is C2

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.325 0.591 0.020
C2 -0.325 -0.591 0.020
N3 -0.325 1.897 -0.126
N4 0.325 -1.897 -0.126
H5 1.423 0.635 0.009
H6 -1.423 -0.635 0.009
H7 -1.337 1.778 0.147
H8 1.337 -1.778 0.147
H9 0.077 2.538 0.609
H10 -0.077 -2.538 0.609

Atom - Atom Distances (Å)
  C1 C2 N3 N4 H5 H6 H7 H8 H9 H10
C11.34931.46582.49181.09862.13532.04632.57932.04943.2095
C21.34932.49181.46582.13531.09862.57932.04633.20952.0494
N31.46582.49183.84842.16012.76251.05414.04231.05514.5020
N42.49181.46583.84842.76252.16014.04231.05414.50201.0551
H51.09862.13532.16012.76253.11632.99012.41872.40703.5604
H62.13531.09862.76252.16013.11632.41872.99013.56042.4070
H72.04632.57931.05414.04232.99012.41874.44911.66974.5202
H82.57932.04634.04231.05412.41872.99014.44914.52021.6697
H92.04943.20951.05514.50202.40703.56041.66974.52025.0786
H103.20952.04944.50201.05513.56042.40704.52021.66975.0786

picture of diaminoethylene state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C2 N4 124.488 C1 C2 H6 121.115
C1 N3 H7 107.470 C1 N3 H9 107.658
C2 C1 N3 124.488 C2 C1 H5 121.115
C2 N4 H8 107.470 C2 N4 H10 107.658
N3 C1 H5 114.013 N4 C2 H6 114.013
H7 N3 H9 104.684 H8 N4 H10 104.684
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability